(E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid

C15H16O9 — CID 118404299

About (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid

(E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 118404299) has the molecular formula C15H16O9 and a molecular weight of 340.28 g/mol. Its IUPAC name is (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
• PubChem CID: 118404299
• Molecular Formula: C15H16O9
• Molecular Weight: 340.28 g/mol
• Exact Mass: 340.08
• IUPAC Name: (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
• SMILES: C=C(O)/C=C\C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C15H16O9/c1-8(16)2-4-12(19)23-9-6-21-15-10(7-22-14(9)15)24-13(20)5-3-11(17)18/h2-5,9-10,14-16H,1,6-7H2,(H,17,18)/b4-2-,5-3+/t9-,10-,14+,15+/m0/s1
• InChIKey: HRFIVTBSNUCLBN-QAQYKSDWSA-N
• XLogP: -0.12
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.28
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid (CID 118404299) is (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid is C=C(O)/C=C\C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C=C/C(=O)O.

What is the InChIKey of (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?

The InChIKey is HRFIVTBSNUCLBN-QAQYKSDWSA-N. The full InChI is InChI=1S/C15H16O9/c1-8(16)2-4-12(19)23-9-6-21-15-10(7-22-14(9)15)24-13(20)5-3-11(17)18/h2-5,9-10,14-16H,1,6-7H2,(H,17,18)/b4-2-,5-3+/t9-,10-,14+,15+/m0/s1.

What are the key properties of (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid?

(E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 340.28 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[(3S,3aR,6S,6aR)-3-[(2Z)-4-hydroxypenta-2,4-dienoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 118404299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).